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000902331 1001_ $$00000-0002-8670-9031$$aNin-Hill, Alba$$b0
000902331 245__ $$aPhotopharmacology of Ion Channels through the Light of the Computational Microscope
000902331 260__ $$aBasel$$bMolecular Diversity Preservation International$$c2021
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000902331 520__ $$aThe optical control and investigation of neuronal activity can be achieved and carried out with photoswitchable ligands. Such compounds are designed in a modular fashion, combining a known ligand of the target protein and a photochromic group, as well as an additional electrophilic group for tethered ligands. Such a design strategy can be optimized by including structural data. In addition to experimental structures, computational methods (such as homology modeling, molecular docking, molecular dynamics and enhanced sampling techniques) can provide structural insights to guide photoswitch design and to understand the observed light-regulated effects. This review discusses the application of such structure-based computational methods to photoswitchable ligands targeting voltage- and ligand-gated ion channels. Structural mapping may help identify residues near the ligand binding pocket amenable for mutagenesis and covalent attachment. Modeling of the target protein in a complex with the photoswitchable ligand can shed light on the different activities of the two photoswitch isomers and the effect of site-directed mutations on photoswitch binding, as well as ion channel subtype selectivity. The examples presented here show how the integration of computational modeling with experimental data can greatly facilitate photoswitchable ligand design and optimization. Recent advances in structural biology, both experimental and computational, are expected to further strengthen this rational photopharmacology approach.
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000902331 536__ $$0G:(GEPRIS)291198853$$aDFG project 291198853 - FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - $$c291198853$$x3
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000902331 7001_ $$0P:(DE-Juel1)180682$$aMueller, Nicolas Pierre Friedrich$$b1
000902331 7001_ $$00000-0002-0402-2376$$aMolteni, Carla$$b2
000902331 7001_ $$00000-0003-1477-5010$$aRovira, Carme$$b3
000902331 7001_ $$0P:(DE-Juel1)169976$$aAlfonso-Prieto, Mercedes$$b4$$eCorresponding author
000902331 770__ $$aLight-Controlled Modulation and Analysis of Neuronal Functions
000902331 773__ $$0PERI:(DE-600)2019364-6$$a10.3390/ijms222112072$$gVol. 22, no. 21, p. 12072 -$$n21$$p12072 -$$tInternational journal of molecular sciences$$v22$$x1422-0067$$y2021
000902331 8564_ $$uhttps://juser.fz-juelich.de/record/902331/files/ijms-22-12072.pdf$$yOpenAccess
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